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Geometry for CH3OHH2O (methanol water dimer) 1A' C1

1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N

B3LYP_cp_opt/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0000 0.3615 0.0000   -0.1554 -0.3264 0.0000
O2 -0.9635 0.2859 0.0000   0.7471 -0.6723 0.0000
O3 1.9438 0.7161 0.0000   -2.0629 0.1890 0.0000
C4 -1.3221 -1.0834 0.0000   1.6594 0.4099 0.0000
H5 2.2045 1.2367 0.7652   -2.5220 -0.1689 0.7652
H6 2.2045 1.2367 -0.7652   -2.5220 -0.1689 -0.7652
H7 -2.4098 -1.1347 0.0000   2.6635 -0.0114 0.0000
H8 -0.9546 -1.6074 -0.8887   1.5529 1.0410 -0.8887
H9 -0.9546 -1.6074 0.8887   1.5529 1.0410 0.8887
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9665 1.9759 1.9585 2.4922 2.4922 2.8365 2.3617 2.3617
O2 0.9665 2.9390 1.4155 3.3949 3.3949 2.0272 2.0915 2.0915
O3 1.9759 2.9390 3.7289 0.9615 0.9615 4.7307 3.8196 3.8196
C4 1.9585 1.4155 3.7289 4.2901 4.2901 1.0889 1.0952 1.0952
H5 2.4922 3.3949 0.9615 4.2901 1.5305 5.2441 4.5611 4.2525
H6 2.4922 3.3949 0.9615 4.2901 1.5305 5.2441 4.2525 4.5611
H7 2.8365 2.0272 4.7307 1.0889 5.2441 5.2441 1.7694 1.7694
H8 2.3617 2.0915 3.8196 1.0952 4.5611 4.2525 1.7694 1.7774
H9 2.3617 2.0915 3.8196 1.0952 4.2525 4.5611 1.7694 1.7774
Maximum atom distance is 5.2441Å between atoms H5 and H7.
picture of methanol water dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 109.164 H1 O3 H5 111.336
H1 O3 H6 111.336 O2 H1 O3 174.152
O2 C4 H7 107.370 O2 C4 H8 112.200
O2 C4 H9 112.200 H5 O3 H6 105.471
H7 C4 H8 108.221 H7 C4 H9 108.221
H8 C4 H9 108.479

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.